Binding information for 3g45_ligand_frag_1.mol2(FDBF00779)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3g45_ligand_frag_1.mol2 | 3g45 | 1 | -6.93 | c1cc(ccc1)N(=O)=O | 9 |
Structure and binding mode of 3g45_ligand_frag_1.mol2(FDBF00779)
Important binding residues for 3g45_ligand_frag_1.mol2(FDBF00779)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3g45 | VAL271 | -0.61 | 0.09 | -0.52 | -0.16 | -0.68 |
| 3g45 | TYR274 | -1.72 | -0.30 | -2.02 | 0.94 | -1.08 |
| 3g45 | ILE582 | -0.46 | 0.29 | -0.17 | -0.32 | -0.49 |
| 3g45 | PHE586 | -0.68 | -0.75 | -1.43 | 0.96 | -0.46 |
| 3g45 | GLN615 | -0.88 | 0.38 | -0.5 | 0.04 | -0.45 |
| 3g45 | PHE618 | -1.82 | -0.69 | -2.51 | 0.65 | -1.86 |
